(10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione

C15H15NO3 — CID 11311432

IUPAC(10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione
SMILESCC(=O)C[C@H]1c2ccccc2C(=O)N2CCC(=O)[C@@H]12
InChIInChI=1S/C15H15NO3/c1-9(17)8-12-10-4-2-3-5-11(10)15(19)16-7-6-13(18)14(12)16/h2-5,12,14H,6-8H2,1H3/t12-,14+/m0/s1
InChIKeyBHHTUDDFLRXSJM-GXTWGEPZSA-N
MW257.29 g/mol
LogP1.55
Rot. Bonds2

About (10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione

(10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione (PubChem CID 11311432) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is (10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione.

Molecular Properties

Compound Name(10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione
PubChem CID11311432
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name(10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione
SMILESCC(=O)C[C@H]1c2ccccc2C(=O)N2CCC(=O)[C@@H]12
InChIInChI=1S/C15H15NO3/c1-9(17)8-12-10-4-2-3-5-11(10)15(19)16-7-6-13(18)14(12)16/h2-5,12,14H,6-8H2,1H3/t12-,14+/m0/s1
InChIKeyBHHTUDDFLRXSJM-GXTWGEPZSA-N
XLogP1.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione?
The IUPAC name of (10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione (CID 11311432) is (10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione.
What is the SMILES notation for (10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione?
The canonical SMILES for (10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione is CC(=O)C[C@H]1c2ccccc2C(=O)N2CCC(=O)[C@@H]12.
What is the InChIKey of (10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione?
The InChIKey is BHHTUDDFLRXSJM-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H15NO3/c1-9(17)8-12-10-4-2-3-5-11(10)15(19)16-7-6-13(18)14(12)16/h2-5,12,14H,6-8H2,1H3/t12-,14+/m0/s1.
What are the key properties of (10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione?
(10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione has a molecular weight of 257.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,10aR)-10-(2-oxopropyl)-2,3,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-1,5-dione is sourced from PubChem (CID 11311432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).